Structure database (LMSD)

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LM IDLMSP03010043
Common NameSM(d17:1/17:0)
Systematic NameN-(heptadecanoyl)-heptadecasphing-4-enine-1-phosphocholine
Synonyms-
Exact Mass
702.5676 (neutral)    Calculate m/z:
FormulaC39H79N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem CID52931149
InChIKeyVJLGWXPICWQEGB-GWQJGLRPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-39(43)40-37(3
6-47-48(44,45)46-35-34-41(3,4)5)38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h30
,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C
CCCCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms48Rings0Aromatic Rings0Rotatable Bonds36
 van der Waals
Molecular Volume
772.55Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP11.21Molar
Refractivity
203.37